2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine

C9H9BrF3N — CID 117111939

IUPAC2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine
SMILESCC(C)(N)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C9H9BrF3N/c1-9(2,14)4-3-5(11)8(13)6(10)7(4)12/h3H,14H2,1-2H3
InChIKeyIOXYXGXMVUONHC-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.06
Rot. Bonds1

About 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine

2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine (PubChem CID 117111939) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine.

Molecular Properties

Compound Name2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine
PubChem CID117111939
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine
SMILESCC(C)(N)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C9H9BrF3N/c1-9(2,14)4-3-5(11)8(13)6(10)7(4)12/h3H,14H2,1-2H3
InChIKeyIOXYXGXMVUONHC-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine?
The IUPAC name of 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine (CID 117111939) is 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine.
What is the SMILES notation for 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine?
The canonical SMILES for 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine is CC(C)(N)c1cc(F)c(F)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine?
The InChIKey is IOXYXGXMVUONHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-9(2,14)4-3-5(11)8(13)6(10)7(4)12/h3H,14H2,1-2H3.
What are the key properties of 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine?
2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine has a molecular weight of 268.08 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,4,5-trifluorophenyl)propan-2-amine is sourced from PubChem (CID 117111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).